2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide

C20H28N2O2S — CID 53240019

IUPAC2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
SMILESCSC[C@H]1CN(C2CCCCC2)C(=O)[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C20H28N2O2S/c1-25-14-15-13-22(17-10-6-3-7-11-17)20(24)18(15)12-19(23)21-16-8-4-2-5-9-16/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3,(H,21,23)/t15-,18+/m1/s1
InChIKeyMBBYVEHUUYGJSC-QAPCUYQASA-N
MW360.52 g/mol
LogP3.79
Rot. Bonds6

About 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide

2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide (PubChem CID 53240019) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
PubChem CID53240019
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
SMILESCSC[C@H]1CN(C2CCCCC2)C(=O)[C@H]1CC(=O)Nc1ccccc1
InChIInChI=1S/C20H28N2O2S/c1-25-14-15-13-22(17-10-6-3-7-11-17)20(24)18(15)12-19(23)21-16-8-4-2-5-9-16/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3,(H,21,23)/t15-,18+/m1/s1
InChIKeyMBBYVEHUUYGJSC-QAPCUYQASA-N
XLogP3.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide (CID 53240019) is 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide is CSC[C@H]1CN(C2CCCCC2)C(=O)[C@H]1CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The InChIKey is MBBYVEHUUYGJSC-QAPCUYQASA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-25-14-15-13-22(17-10-6-3-7-11-17)20(24)18(15)12-19(23)21-16-8-4-2-5-9-16/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3,(H,21,23)/t15-,18+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide has a molecular weight of 360.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-cyclohexyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 53240019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).